LAMMPS (23 Oct 2017)
  using 1 OpenMP thread(s) per MPI task
# Initialization
units           metal
boundary        p p p
atom_style      atomic
processors      * * 1

# System and atom definition
read_data       BN.data     # read lammps data file
  orthogonal box = (0 0 0) to (21.75 12.5574 50)
  2 by 2 by 1 MPI processor grid
  reading atoms ...
  100 atoms

# Neighbor update settings
neighbor        2.0 bin
neigh_modify    every 1
neigh_modify    delay 0
neigh_modify    check yes

# Potential
pair_style      extep
pair_coeff      * * ../../../../potentials/BN.extep B N
Reading potential file ../../../../potentials/BN.extep with DATE: 2017-11-28

# Output
thermo          10
thermo_style    custom step time etotal pe temp lx ly lz pxx pyy pzz
thermo_modify   line one format float %14.8g

# Setup NPT MD run
timestep        0.0001 # ps
velocity        all create 300.0 12345
fix             thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0
run 1000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.2
  ghost atom cutoff = 4.2
  binsize = 2.1, bins = 11 6 24
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair extep, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.943 | 2.943 | 2.943 Mbytes
Step Time TotEng PotEng Temp Lx Ly Lz Pxx Pyy Pzz 
       0              0     -665.11189     -668.95092            300          21.75      12.557368             50     -1638.8315     -1636.7368      321.73163 
      10          0.001     -665.11194     -668.81065      289.03491      21.749944      12.557333             50     -1391.3771     -1841.1723      316.66669 
      20          0.002      -665.1121      -668.4273      259.06599      21.749789      12.557222             50     -1137.0171     -1980.5977      301.79466 
      30          0.003     -665.11237     -667.90117      217.93027      21.749552      12.557029             50     -912.51949      -2055.822      278.00774 
      40          0.004     -665.11278     -667.36471      175.97662       21.74925      12.556752             50     -755.38643     -2078.0669      246.62816 
      50          0.005     -665.11333     -666.94254      142.94321      21.748894      12.556389             50     -694.93153     -2062.1349      209.26356 
      60          0.006     -665.11405     -666.71476      125.08741      21.748487       12.55594             50      -744.6962     -2019.9093      167.70563 
      70          0.007     -665.11494     -666.69555      123.51632      21.748026      12.555408             50     -898.67863     -1956.2845      123.88845 
      80          0.008       -665.116     -666.83408      134.25892        21.7475      12.554796             50     -1132.5952      -1868.738       79.87581 
      90          0.009      -665.1172     -667.03647      149.98053      21.746893      12.554106             50     -1409.6896     -1750.4875      37.821017 
     100           0.01     -665.11853     -667.20002      162.65705      21.746185      12.553344             50     -1689.1599     -1595.9411    -0.14399002 
     110          0.011     -665.11997     -667.24752      166.25742      21.745356      12.552516             50     -1934.6334     -1406.3665     -32.091026 
     120          0.012     -665.12148     -667.15088      158.58671      21.744389       12.55163             50     -2120.4014     -1193.6117      -56.50543 
     130          0.013     -665.12306     -666.93754       141.7922      21.743271      12.550694             50     -2234.0841     -980.32815      -72.45885 
     140          0.014      -665.1247     -666.67903       121.4631      21.741993      12.549719             50     -2275.5656     -796.26701     -79.693692 
     150          0.015      -665.1264     -666.46562      104.65306      21.740553       12.54871             50       -2253.08      -671.5409     -78.603431 
     160          0.016      -665.1282     -666.37541      97.462619      21.738952      12.547674             50     -2178.0108     -628.83531     -70.130423 
     170          0.017     -665.13011     -666.44775      102.96665      21.737195      12.546611             50     -2060.2073     -677.02227     -55.623931 
     180          0.018     -665.13215     -666.67004      120.17784      21.735292       12.54552             50       -1905.36     -808.22824     -36.699042 
     190          0.019     -665.13431     -666.98201      144.38814      21.733253      12.544396             50     -1715.2526      -999.2481     -15.117617 
     200           0.02     -665.13656     -667.29591      168.74214      21.731091      12.543231             50     -1490.6934      -1216.735      7.3107732 
     210          0.021     -665.13885     -667.52511      186.47391      21.728823      12.542015             50     -1235.9283     -1424.4324      28.822782 
     220          0.022     -665.14112     -667.61153       193.0492      21.726467      12.540741             50     -962.70697     -1590.2885      47.801678 
     230          0.023     -665.14332     -667.54317      187.53534      21.724043      12.539402             50     -692.12856     -1691.6537      62.881768 
     240          0.024      -665.1454     -667.35665      172.79772       21.72157      12.537993             50     -453.02755     -1717.6064      73.041858 
     250          0.025     -665.14735     -667.12424      154.48373      21.719064      12.536514             50     -276.81709     -1668.3598      77.670868 
     260          0.026     -665.14918     -666.92939      139.11409      21.716539      12.534967             50     -190.03656     -1552.4049       76.59734 
     270          0.027     -665.15091     -666.83859      131.88391         21.714      12.533357             50     -206.85537     -1382.4915      70.085105 
     280          0.028     -665.15258     -666.87889      134.90214      21.711446       12.53169             50     -324.01795     -1171.7578      58.801327 
     290          0.029     -665.15421     -667.02881      146.49028      21.708869      12.529975             50      -520.0146     -931.26466      43.758636 
     300           0.03      -665.1558     -667.22646      161.81084      21.706255      12.528222             50     -758.87113     -669.74523      26.225956 
     310          0.031     -665.15734     -667.39183      174.61368      21.703587      12.526442             50     -997.42782     -395.56111       7.601897 
     320          0.032     -665.15878     -667.45546      179.47345      21.700849      12.524646             50     -1193.9402     -119.86797     -10.744258 
     330          0.033     -665.16008     -667.38312      173.71901      21.698026      12.522846             50     -1315.6446       140.7451     -27.638433 
     340          0.034     -665.16118     -667.18792      158.37888      21.695112      12.521051             50     -1343.5396      363.95099     -42.231049 
     350          0.035     -665.16207     -666.92571      137.81938      21.692103      12.519271             50     -1273.6625      524.73453     -54.046178 
     360          0.036     -665.16274     -666.67543      118.20885      21.689004      12.517514             50     -1115.1514      601.37143     -62.932702 
     370          0.037      -665.1632      -666.5115      105.36258      21.685827      12.515781             50     -886.11568      582.42087     -68.942158 
     380          0.038     -665.16348     -666.47849      102.76116      21.682589      12.514072             50     -608.71321      472.04732     -72.193259 
     390          0.039      -665.1636     -666.57728      110.47178      21.679308      12.512382             50     -304.85697      291.41908     -72.787214 
     400           0.04     -665.16356     -666.76741      125.33244      21.676006      12.510704             50      6.3732307      75.407852     -70.806087 
     410          0.041     -665.16336     -666.98363      142.24457      21.672705       12.50903             50      309.23046     -134.40319     -66.378966 
     420          0.042     -665.16298     -667.15939      156.00935      21.669426      12.507351             50      590.16982     -298.16702     -59.767469 
     430          0.043     -665.16239     -667.24843      163.01313       21.66619       12.50566             50      836.19535     -385.22443     -51.420249 
     440          0.044     -665.16157     -667.23746       162.2204      21.663014      12.503955             50       1033.943      -378.7816     -41.969885 
     450          0.045      -665.1605     -667.14707      155.24066      21.659911      12.502234             50      1170.3399     -277.11556     -32.175503 
     460          0.046     -665.15917      -667.0218      145.55489      21.656891      12.500503             50      1234.9026     -91.620499     -22.833423 
     470          0.047     -665.15761     -666.91366      137.22578       21.65396      12.498768             50      1222.9519      157.31306     -14.680548 
     480          0.048     -665.15585     -666.86462      133.53159      21.651114      12.497041             50      1138.5551       445.2926     -8.3071781 
     490          0.049     -665.15393     -666.89359       135.9458       21.64835      12.495333             50      996.00682      748.51842     -4.0872169 
     500           0.05     -665.15188     -666.99142      143.75058      21.645657      12.493655             50      819.08561      1046.9785     -2.1306918 
     510          0.051     -665.14975     -667.12519      154.36991      21.643022       12.49202             50      637.99022      1325.7112     -2.2650822 
     520          0.052     -665.14756        -667.25      164.29491      21.640432       12.49044             50      484.54509      1574.1916     -4.0528391 
     530          0.053     -665.14531     -667.32459      170.29969      21.637878      12.488923             50      386.77357      1784.4858     -6.8479114 
     540          0.054       -665.143     -667.32552      170.55254      21.635352       12.48748             50      364.14599      1949.2189     -9.8841824 
     550          0.055     -665.14064     -667.25527      165.24765      21.632853      12.486117             50       424.6565      2060.4607      -12.37851 
     560          0.056     -665.13822     -667.14127      156.52756      21.630385      12.484837             50       564.3912      2110.2547      -13.62742 
     570          0.057     -665.13576      -667.0259      147.70502      21.627958      12.483643             50      769.54354      2092.8157     -13.082914 
     580          0.058     -665.13327     -666.95107      142.05154      21.625586      12.482535             50      1020.1218      2007.6508     -10.405617 
     590          0.059     -665.13079     -666.94279      141.59877      21.623287      12.481508             50      1294.1274      1862.3568     -5.5031153 
     600           0.06     -665.12832     -667.00189      146.40928      21.621079      12.480557             50      1570.9478      1673.8456      1.4410957 
     610          0.061     -665.12591     -667.10417      154.59072      21.618982      12.479674             50      1833.1388      1467.2639      9.9561573 
     620          0.062     -665.12355     -667.20973      163.02368      21.617015      12.478851             50      2066.4951      1272.6732      19.310607 
     630          0.063     -665.12128     -667.27744      168.49239      21.615193       12.47808             50      2259.0193      1120.2758       28.59477 
     640          0.064     -665.11911     -667.27898       168.7823      21.613531      12.477355             50       2399.792      1035.3525        36.8539 
     650          0.065     -665.11707     -667.20773      163.37438      21.612037      12.476673             50      2478.6675      1034.0481      43.239368 
     660          0.066     -665.11518      -667.0802      153.55598      21.610718      12.476033             50      2487.2505      1120.8274      47.131883 
     670          0.067     -665.11345     -666.93026      141.97434      21.609573      12.475439             50      2420.9786      1288.0136      48.201717 
     680          0.068     -665.11191     -666.79864      131.80955      21.608598      12.474897             50      2281.6131      1517.4002      46.399066 
     690          0.069     -665.11056     -666.72065      125.82027      21.607784      12.474418             50      2079.2055      1783.5346      41.895586 
     700           0.07     -665.10941     -666.71578       125.5291      21.607116      12.474011             50      1832.7039      2057.9076      35.011051 
     710          0.071     -665.10848     -666.78203      130.77932      21.606577      12.473687             50      1568.7275      2313.0601      26.153491 
     720          0.072     -665.10776     -666.89681      139.80468      21.606148      12.473458             50      1318.5189      2525.6808      15.783637 
     730          0.073     -665.10727      -667.0243      149.80574      21.605812       12.47333             50      1113.5537      2678.1859      4.3967762 
     740          0.074     -665.10701     -667.12698      157.85016      21.605555      12.473311             50        980.633      2758.9123     -7.4930622 
     750          0.075     -665.10697     -667.17729      161.78497      21.605368      12.473404             50      937.45086      2761.5936     -19.376492 
     760          0.076     -665.10714      -667.1654      160.84249      21.605247      12.473609             50       989.5724      2684.9256     -30.776106 
     770          0.077      -665.1075     -667.10061      155.75086      21.605196      12.473922             50      1129.4775      2532.7048     -41.263677 
     780          0.078     -665.10803     -667.00654      148.35835      21.605226      12.474338             50      1337.8663      2314.4556     -50.455407 
     790          0.079     -665.10869     -666.91242       140.9515      21.605349      12.474848             50      1586.9099      2045.9808     -57.988114 
     800           0.08     -665.10946     -666.84375      135.52533      21.605585      12.475441             50      1844.7038      1749.1281     -63.495405 
     810          0.081     -665.11032     -666.81538      133.24173       21.60595      12.476105             50      2079.9601      1450.3113      -66.60795 
     820          0.082     -665.11127     -666.82877      134.21424      21.606461      12.476828             50      2266.0059      1177.7937     -66.990929 
     830          0.083      -665.1123     -666.87353       137.6312      21.607131      12.477599             50      2383.4351      958.19752     -64.411861 
     840          0.084     -665.11343     -666.93214      142.12323      21.607968      12.478409             50      2421.1969      812.91475     -58.816538 
     850          0.085     -665.11467     -666.98597       146.2321      21.608975      12.479253             50      2376.3483      755.06052     -50.389393 
     860          0.086     -665.11603     -667.02075      148.84448      21.610149      12.480128             50      2252.9811      787.43069     -39.585062 
     870          0.087      -665.1175     -667.03045      149.48743      21.611481      12.481034             50       2060.884      901.76342     -27.129117 
     880          0.088     -665.11907     -667.01838      148.42091      21.612958      12.481978             50      1814.3354      1079.4855     -13.988401 
     890          0.089     -665.12073     -666.99552      146.50471      21.614562      12.482966             50      1531.1565      1293.9709      -1.305884 
     900           0.09     -665.12247     -666.97639      144.87389      21.616275      12.484007             50      1231.9005      1514.0741      9.7083525 
     910          0.091     -665.12426     -666.97371      144.52455      21.618074      12.485109             50      938.90089       1708.364      17.929974 
     920          0.092     -665.12609     -666.99389      145.95889       21.61994      12.486281             50      674.90767      1849.2415      22.497207 
     930          0.093     -665.12794     -667.03498      149.02559      21.621853      12.487528             50      461.18604      1916.1468      22.971745 
     940          0.094     -665.12977     -667.08777      153.00718        21.6238      12.488852             50      315.19601      1897.3867       19.43758 
     950          0.095     -665.13156     -667.13925       156.8903       21.62577      12.490254             50      248.20946      1790.5667      12.504818 
     960          0.096     -665.13326     -667.17668      159.68273      21.627757      12.491728             50      263.35912      1601.9528      3.2123256 
     970          0.097     -665.13485     -667.19079       160.6611      21.629764      12.493267             50      354.58496      1345.1489     -7.1487162 
     980          0.098     -665.13628     -667.17758       159.5175      21.631796      12.494862             50       506.7626       1039.346     -17.249179 
     990          0.099     -665.13753     -667.13942      156.43758      21.633864      12.496499             50      697.06054      707.26671      -25.92737 
    1000            0.1     -665.13859      -667.0853      152.12472      21.635982      12.498164             50      897.38498      372.94791     -32.344697 
Loop time of 0.174508 on 4 procs for 1000 steps with 100 atoms

Performance: 49.511 ns/day, 0.485 hours/ns, 5730.393 timesteps/s
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.12409    | 0.12834    | 0.13408    |   1.1 | 73.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.016369   | 0.021358   | 0.025324   |   2.7 | 12.24
Output  | 0.0023892  | 0.0025101  | 0.0028272  |   0.4 |  1.44
Modify  | 0.01733    | 0.018302   | 0.018958   |   0.5 | 10.49
Other   |            | 0.003995   |            |       |  2.29

Nlocal:    25 ave 26 max 24 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    179 ave 180 max 178 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  450 ave 468 max 432 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 1800
Ave neighs/atom = 18
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
